GENERAL INFO

Title: Azinphos-ethyl_CONF71_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387495
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H16N3O3PS2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 P3 2.100065
S1 C10 1.817210
S2 P3 1.922284
P3 O5 1.602833
P3 O4 1.590690
O4 C16 1.435404
O5 C17 1.432950
O6 C12 1.208240
N7 C12 1.392250
N7 C10 1.442394
N7 N8 1.343318
N8 N9 1.243741
N9 C13 1.383934
C10 H22 1.089980
C10 H23 1.085896
C11 C12 1.454609
C11 C14 1.393866
C11 C13 1.393464
C13 C15 1.396675
C14 H24 1.081312
C14 C18 1.378191
C15 C19 1.377001
C15 H25 1.081362
C16 H26 1.088911
C16 C20 1.511032
C16 H27 1.091073
C17 H28 1.092236
C17 H29 1.094267
C17 C21 1.508975
C18 C19 1.398467
C18 H30 1.081541
C19 H31 1.081683
C20 H34 1.089535
C20 H32 1.090498
C20 H33 1.089898
C21 H37 1.089898
C21 H36 1.089364
C21 H35 1.089274

Total SCF energy

Value Units
Total Energy -1994.74710164 Eh
Nuclear Repulsion 2229.33946131 Eh
Electronic Energy -4224.08656295 Eh
One Electron Energy -7175.15139448 Eh
Two Electron Energy 2951.06483153 Eh
Potential Energy -3983.89032095 Eh
Kinetic Energy 1989.14321931 Eh
Virial Ratio 2.00281723
Dispersion correction -0.018008126 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.06050 -12.85706 -0.79657
y -7.05130 6.50428 -0.54702
z 7.12080 -6.48268 0.63812
μ [Debye] 2.94338

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1994.74710164 Eh
Final Single Point Energy -1994.76510977
Nuclear Repulsion 2229.33946131 Eh
Dispersion correction -0.018008126 Eh

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